CID 43446909

6-(4-iodophenyl)hexanoic acid

Structural Information

Molecular Formula

C₁₂H₁₅IO₂

SMILES

C1=CC(=CC=C1CCCCCC(=O)O)I

InChI

InChI=1S/C12H15IO2/c13-11-8-6-10(7-9-11)4-2-1-3-5-12(14)15/h6-9H,1-5H2,(H,14,15)

InChIKey

UTWLOJBITUCZTD-UHFFFAOYSA-N

Compound name

6-(4-iodophenyl)hexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 318.0117 Da
Monoisotopic Mass: 3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	319.01898	160.4
[M+Na]+	341.00092	159.6
[M-H]-	317.00442	155.2
[M+NH4]+	336.04552	173.5
[M+K]+	356.97486	162.5
[M+H-H2O]+	301.00896	150.6
[M+HCOO]-	363.00990	176.6
[M+CH3COO]-	377.02555	194.0
[M+Na-2H]-	338.98637	151.6
[M]+	318.01115	158.7
[M]-	318.01225	158.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe